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Applied Physics A

, Volume 66, Issue 3, pp 299–306 | Cite as

Ab initio approach to the structure and dynamics of metallofullerenes

  • W. Andreoni
  • A. Curioni
Regular paper

60

, and La@C82. Structural, electronic, and vibrational properties are determined and compared with experiment whenever possible. In the C60 case, clear characteristic and measurable features are found that distinguish between exo- and endo-complexes. Also in C82, fingerprints of the presence of the guest atom, its position, and charge state are identified in measurable spectra, as well as of the structure of the cage.

PACS: 71-20Tx; 78.30.Na; 81.05Tp; 61.48.+c 

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Copyright information

© Springer-Verlag 1998

Authors and Affiliations

  • W. Andreoni
    • 1
  • A. Curioni
    • 1
  1. 1.IBM Research Division, Zurich Research Laboratory, CH-8803 Rüschlikon, SwitzerlandCH

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